USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 179:sc= 0 (180deg=-0.00202) USER MOD Single : X 1 MET N :NH3+ -128:sc= -0.181 (180deg=-1.51!) USER MOD Single : X 7 SER OG : rot 117:sc= -2.25! USER MOD Single : X 8 CYS SG : rot 180:sc= -0.0144 USER MOD Single : X 13 THR OG1 : rot -34:sc= -1.17! USER MOD Single : X 14 DSN OG : rot -76:sc= 1.03 USER MOD Single : X 21 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.119) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 6.643 -8.458 -6.618 1.00 0.00 N ATOM 2 CA MET X 1 5.285 -8.897 -6.320 1.00 0.00 C ATOM 3 C MET X 1 4.750 -8.181 -5.085 1.00 0.00 C ATOM 4 O MET X 1 5.517 -7.636 -4.290 1.00 0.00 O ATOM 5 CB MET X 1 5.263 -10.409 -6.085 1.00 0.00 C ATOM 6 CG MET X 1 5.731 -11.130 -7.351 1.00 0.00 C ATOM 7 SD MET X 1 6.543 -12.682 -6.895 1.00 0.00 S ATOM 8 CE MET X 1 5.042 -13.625 -6.532 1.00 0.00 C ATOM 0 H1 MET X 1 6.701 -8.161 -7.613 1.00 0.00 H new ATOM 0 H2 MET X 1 6.892 -7.658 -6.002 1.00 0.00 H new ATOM 0 H3 MET X 1 7.306 -9.242 -6.451 1.00 0.00 H new ATOM 0 HA MET X 1 4.650 -8.653 -7.172 1.00 0.00 H new ATOM 0 HB2 MET X 1 5.910 -10.667 -5.247 1.00 0.00 H new ATOM 0 HB3 MET X 1 4.256 -10.732 -5.821 1.00 0.00 H new ATOM 0 HG2 MET X 1 4.881 -11.330 -8.004 1.00 0.00 H new ATOM 0 HG3 MET X 1 6.420 -10.497 -7.909 1.00 0.00 H new ATOM 0 HE1 MET X 1 5.312 -14.640 -6.241 1.00 0.00 H new ATOM 0 HE2 MET X 1 4.500 -13.146 -5.717 1.00 0.00 H new ATOM 0 HE3 MET X 1 4.409 -13.658 -7.419 1.00 0.00 H new ATOM 18 N ALA X 2 3.429 -8.187 -4.928 1.00 0.00 N ATOM 19 CA ALA X 2 2.803 -7.535 -3.784 1.00 0.00 C ATOM 20 C ALA X 2 1.659 -8.382 -3.234 1.00 0.00 C ATOM 21 O ALA X 2 0.544 -8.316 -3.751 1.00 0.00 O ATOM 22 CB ALA X 2 2.234 -6.183 -4.197 1.00 0.00 C ATOM 0 H ALA X 2 2.777 -8.633 -5.573 1.00 0.00 H new ATOM 0 HA ALA X 2 3.568 -7.408 -3.018 1.00 0.00 H new ATOM 0 HB1 ALA X 2 1.769 -5.705 -3.335 1.00 0.00 H new ATOM 0 HB2 ALA X 2 3.037 -5.550 -4.573 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.488 -6.326 -4.979 1.00 0.00 H new ATOM 28 N PRO X 3 1.889 -9.159 -2.203 1.00 0.00 N ATOM 29 CA PRO X 3 0.820 -10.001 -1.595 1.00 0.00 C ATOM 30 C PRO X 3 -0.390 -9.168 -1.175 1.00 0.00 C ATOM 31 O PRO X 3 -0.720 -8.163 -1.804 1.00 0.00 O ATOM 32 CB PRO X 3 1.490 -10.635 -0.369 1.00 0.00 C ATOM 33 CG PRO X 3 2.958 -10.549 -0.620 1.00 0.00 C ATOM 34 CD PRO X 3 3.178 -9.331 -1.514 1.00 0.00 C ATOM 0 HA PRO X 3 0.437 -10.739 -2.300 1.00 0.00 H new ATOM 0 HB2 PRO X 3 1.217 -10.105 0.544 1.00 0.00 H new ATOM 0 HB3 PRO X 3 1.175 -11.671 -0.243 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.506 -10.446 0.317 1.00 0.00 H new ATOM 0 HG3 PRO X 3 3.322 -11.455 -1.104 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.439 -8.449 -0.930 1.00 0.00 H new ATOM 0 HD3 PRO X 3 3.990 -9.497 -2.222 1.00 0.00 H new ATOM 42 N ARG X 4 -1.039 -9.599 -0.105 1.00 0.00 N ATOM 43 CA ARG X 4 -2.212 -8.903 0.414 1.00 0.00 C ATOM 44 C ARG X 4 -1.969 -8.444 1.848 1.00 0.00 C ATOM 45 O ARG X 4 -2.828 -8.603 2.714 1.00 0.00 O ATOM 46 CB ARG X 4 -3.429 -9.830 0.372 1.00 0.00 C ATOM 47 CG ARG X 4 -3.688 -10.268 -1.070 1.00 0.00 C ATOM 48 CD ARG X 4 -5.112 -10.812 -1.190 1.00 0.00 C ATOM 49 NE ARG X 4 -6.005 -9.781 -1.707 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.031 -9.481 -3.002 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.837 -8.553 -3.440 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.250 -10.114 -3.834 1.00 0.00 N ATOM 0 H ARG X 4 -0.774 -10.430 0.424 1.00 0.00 H new ATOM 0 HA ARG X 4 -2.400 -8.029 -0.209 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -3.257 -10.702 1.003 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -4.304 -9.317 0.770 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.551 -9.425 -1.747 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -2.969 -11.033 -1.364 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.123 -11.678 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.463 -11.151 -0.215 1.00 0.00 H new ATOM 0 HE ARG X 4 -6.620 -9.282 -1.064 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.447 -8.058 -2.789 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.857 -8.322 -4.433 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -4.620 -10.839 -3.491 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -5.270 -9.884 -4.828 1.00 0.00 H new ATOM 66 N GLY X 5 -0.793 -7.875 2.088 1.00 0.00 N ATOM 67 CA GLY X 5 -0.446 -7.396 3.422 1.00 0.00 C ATOM 68 C GLY X 5 0.618 -6.306 3.350 1.00 0.00 C ATOM 69 O GLY X 5 0.300 -5.117 3.313 1.00 0.00 O ATOM 0 H GLY X 5 -0.069 -7.735 1.383 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.337 -7.008 3.916 1.00 0.00 H new ATOM 0 HA3 GLY X 5 -0.081 -8.226 4.027 1.00 0.00 H new ATOM 73 N PHE X 6 1.881 -6.718 3.332 1.00 0.00 N ATOM 74 CA PHE X 6 2.985 -5.767 3.265 1.00 0.00 C ATOM 75 C PHE X 6 2.703 -4.690 2.223 1.00 0.00 C ATOM 76 O PHE X 6 2.851 -3.498 2.492 1.00 0.00 O ATOM 77 CB PHE X 6 4.281 -6.497 2.911 1.00 0.00 C ATOM 78 CG PHE X 6 5.309 -6.250 3.990 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.338 -7.066 5.128 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.231 -5.206 3.854 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.290 -6.837 6.129 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.183 -4.977 4.854 1.00 0.00 C ATOM 83 CZ PHE X 6 7.212 -5.793 5.993 1.00 0.00 C ATOM 0 H PHE X 6 2.165 -7.697 3.363 1.00 0.00 H new ATOM 0 HA PHE X 6 3.091 -5.292 4.240 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.093 -7.566 2.811 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.657 -6.148 1.949 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.626 -7.872 5.233 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.208 -4.577 2.977 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.313 -7.466 7.006 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.895 -4.172 4.748 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.946 -5.616 6.766 1.00 0.00 H new ATOM 93 N SER X 7 2.298 -5.117 1.032 1.00 0.00 N ATOM 94 CA SER X 7 1.999 -4.179 -0.044 1.00 0.00 C ATOM 95 C SER X 7 0.588 -3.618 0.110 1.00 0.00 C ATOM 96 O SER X 7 0.237 -2.617 -0.514 1.00 0.00 O ATOM 97 CB SER X 7 2.126 -4.879 -1.396 1.00 0.00 C ATOM 98 OG SER X 7 1.566 -4.052 -2.407 1.00 0.00 O ATOM 0 H SER X 7 2.170 -6.099 0.788 1.00 0.00 H new ATOM 0 HA SER X 7 2.712 -3.356 0.008 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.174 -5.083 -1.616 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.613 -5.840 -1.371 1.00 0.00 H new ATOM 0 HG SER X 7 2.265 -3.794 -3.043 1.00 0.00 H new ATOM 104 N CYS X 8 -0.215 -4.271 0.942 1.00 0.00 N ATOM 105 CA CYS X 8 -1.586 -3.830 1.168 1.00 0.00 C ATOM 106 C CYS X 8 -1.613 -2.579 2.042 1.00 0.00 C ATOM 107 O CYS X 8 -2.285 -1.600 1.719 1.00 0.00 O ATOM 108 CB CYS X 8 -2.389 -4.944 1.842 1.00 0.00 C ATOM 109 SG CYS X 8 -4.157 -4.585 1.698 1.00 0.00 S ATOM 0 H CYS X 8 0.057 -5.102 1.468 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.033 -3.593 0.203 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -2.163 -5.903 1.376 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.108 -5.025 2.892 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.840 -5.532 2.269 1.00 0.00 H new ATOM 115 N LEU X 9 -0.881 -2.620 3.150 1.00 0.00 N ATOM 116 CA LEU X 9 -0.832 -1.483 4.063 1.00 0.00 C ATOM 117 C LEU X 9 -0.083 -0.315 3.428 1.00 0.00 C ATOM 118 O LEU X 9 -0.192 0.824 3.884 1.00 0.00 O ATOM 119 CB LEU X 9 -0.143 -1.885 5.368 1.00 0.00 C ATOM 120 CG LEU X 9 1.323 -2.212 5.091 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.206 -1.063 5.584 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.706 -3.497 5.827 1.00 0.00 C ATOM 0 H LEU X 9 -0.318 -3.421 3.436 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.855 -1.171 4.276 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.215 -1.075 6.094 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.643 -2.750 5.804 1.00 0.00 H new ATOM 0 HG LEU X 9 1.467 -2.348 4.019 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.252 -1.297 5.386 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.934 -0.146 5.062 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.061 -0.927 6.656 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.752 -3.731 5.630 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.561 -3.360 6.898 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.079 -4.317 5.478 1.00 0.00 H new ATOM 134 N LEU X 10 0.674 -0.601 2.374 1.00 0.00 N ATOM 135 CA LEU X 10 1.429 0.437 1.686 1.00 0.00 C ATOM 136 C LEU X 10 0.583 1.047 0.574 1.00 0.00 C ATOM 137 O LEU X 10 0.678 2.240 0.290 1.00 0.00 O ATOM 138 CB LEU X 10 2.715 -0.156 1.097 1.00 0.00 C ATOM 139 CG LEU X 10 3.679 -0.545 2.224 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.885 -1.274 1.630 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.163 0.707 2.968 1.00 0.00 C ATOM 0 H LEU X 10 0.780 -1.536 1.981 1.00 0.00 H new ATOM 0 HA LEU X 10 1.691 1.217 2.401 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.478 -1.031 0.492 1.00 0.00 H new ATOM 0 HB3 LEU X 10 3.190 0.569 0.436 1.00 0.00 H new ATOM 0 HG LEU X 10 3.157 -1.196 2.925 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.572 -1.552 2.429 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.548 -2.172 1.112 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.395 -0.618 0.924 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.847 0.415 3.765 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.679 1.368 2.271 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.308 1.229 3.397 1.00 0.00 H new ATOM 153 N LEU X 11 -0.251 0.217 -0.047 1.00 0.00 N ATOM 154 CA LEU X 11 -1.117 0.682 -1.123 1.00 0.00 C ATOM 155 C LEU X 11 -2.327 1.418 -0.555 1.00 0.00 C ATOM 156 O LEU X 11 -2.647 2.527 -0.984 1.00 0.00 O ATOM 157 CB LEU X 11 -1.590 -0.508 -1.962 1.00 0.00 C ATOM 158 CG LEU X 11 -2.495 -0.011 -3.091 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.084 -0.677 -4.405 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.948 -0.367 -2.772 1.00 0.00 C ATOM 0 H LEU X 11 -0.344 -0.774 0.175 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.550 1.368 -1.752 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -0.732 -1.038 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.130 -1.217 -1.334 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.397 1.070 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.729 -0.323 -5.210 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.048 -0.425 -4.632 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.182 -1.759 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.594 -0.013 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.045 -1.449 -2.677 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.242 0.107 -1.835 1.00 0.00 H new ATOM 172 N LEU X 12 -2.993 0.793 0.410 1.00 0.00 N ATOM 173 CA LEU X 12 -4.167 1.397 1.031 1.00 0.00 C ATOM 174 C LEU X 12 -3.910 2.867 1.350 1.00 0.00 C ATOM 175 O LEU X 12 -4.846 3.653 1.494 1.00 0.00 O ATOM 176 CB LEU X 12 -4.522 0.648 2.317 1.00 0.00 C ATOM 177 CG LEU X 12 -5.462 -0.513 1.988 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.314 -1.605 3.048 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.906 -0.008 1.974 1.00 0.00 C ATOM 0 H LEU X 12 -2.743 -0.125 0.777 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.999 1.330 0.330 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.616 0.273 2.794 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.998 1.326 3.026 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.209 -0.921 1.009 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.984 -2.432 2.814 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.285 -1.963 3.060 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.568 -1.199 4.027 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.578 -0.834 1.740 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.159 0.399 2.953 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.012 0.771 1.219 1.00 0.00 H new ATOM 191 N THR X 13 -2.636 3.230 1.457 1.00 0.00 N ATOM 192 CA THR X 13 -2.267 4.608 1.757 1.00 0.00 C ATOM 193 C THR X 13 -2.104 5.407 0.469 1.00 0.00 C ATOM 194 O THR X 13 -2.637 6.508 0.337 1.00 0.00 O ATOM 195 CB THR X 13 -0.960 4.639 2.552 1.00 0.00 C ATOM 196 OG1 THR X 13 0.033 3.901 1.853 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.183 4.021 3.932 1.00 0.00 C ATOM 0 H THR X 13 -1.847 2.594 1.341 1.00 0.00 H new ATOM 0 HA THR X 13 -3.061 5.058 2.353 1.00 0.00 H new ATOM 0 HB THR X 13 -0.631 5.671 2.671 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.386 3.146 1.390 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.251 4.044 4.496 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.945 4.589 4.466 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.513 2.988 3.819 1.00 0.00 H new HETATM 205 N DSN X 14 -1.365 4.839 -0.479 1.00 0.00 N HETATM 206 CA DSN X 14 -1.139 5.502 -1.758 1.00 0.00 C HETATM 207 C DSN X 14 0.324 5.384 -2.172 1.00 0.00 C HETATM 208 O DSN X 14 0.760 6.019 -3.133 1.00 0.00 O HETATM 209 CB DSN X 14 -2.027 4.875 -2.831 1.00 0.00 C HETATM 210 OG DSN X 14 -3.302 4.584 -2.272 1.00 0.00 O HETATM 0 HG DSN X 14 -3.240 3.779 -1.716 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -2.134 5.556 -3.675 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -1.568 3.963 -3.213 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.389 6.557 -1.650 1.00 0.00 H new HETATM 0 H DSN X 14 -0.590 4.383 0.003 1.00 0.00 H new ATOM 216 N GLU X 15 1.079 4.569 -1.443 1.00 0.00 N ATOM 217 CA GLU X 15 2.492 4.379 -1.751 1.00 0.00 C ATOM 218 C GLU X 15 2.648 3.581 -3.040 1.00 0.00 C ATOM 219 O GLU X 15 3.157 4.091 -4.037 1.00 0.00 O ATOM 220 CB GLU X 15 3.188 3.646 -0.605 1.00 0.00 C ATOM 221 CG GLU X 15 2.885 4.353 0.718 1.00 0.00 C ATOM 222 CD GLU X 15 4.187 4.744 1.408 1.00 0.00 C ATOM 223 OE1 GLU X 15 4.258 5.856 1.906 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.092 3.927 1.430 1.00 0.00 O ATOM 0 H GLU X 15 0.741 4.034 -0.643 1.00 0.00 H new ATOM 0 HA GLU X 15 2.953 5.358 -1.880 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.847 2.611 -0.562 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.264 3.621 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.279 5.241 0.536 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.303 3.697 1.366 1.00 0.00 H new ATOM 231 N ILE X 16 2.204 2.327 -3.018 1.00 0.00 N ATOM 232 CA ILE X 16 2.303 1.479 -4.200 1.00 0.00 C ATOM 233 C ILE X 16 1.270 1.891 -5.242 1.00 0.00 C ATOM 234 O ILE X 16 0.494 1.063 -5.719 1.00 0.00 O ATOM 235 CB ILE X 16 2.084 0.015 -3.819 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.847 -0.302 -2.530 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.592 -0.884 -4.947 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.287 0.203 -2.645 1.00 0.00 C ATOM 0 H ILE X 16 1.778 1.881 -2.206 1.00 0.00 H new ATOM 0 HA ILE X 16 3.301 1.598 -4.622 1.00 0.00 H new ATOM 0 HB ILE X 16 1.020 -0.163 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE X 16 2.354 0.168 -1.679 1.00 0.00 H new ATOM 0 HG13 ILE X 16 2.842 -1.377 -2.348 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.437 -1.929 -4.678 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.046 -0.661 -5.864 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.655 -0.704 -5.105 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.827 -0.024 -1.726 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.779 -0.287 -3.485 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.283 1.281 -2.806 1.00 0.00 H new ATOM 250 N ASP X 17 1.265 3.177 -5.589 1.00 0.00 N ATOM 251 CA ASP X 17 0.323 3.695 -6.576 1.00 0.00 C ATOM 252 C ASP X 17 1.061 4.437 -7.688 1.00 0.00 C ATOM 253 O ASP X 17 0.442 4.927 -8.634 1.00 0.00 O ATOM 254 CB ASP X 17 -0.666 4.647 -5.902 1.00 0.00 C ATOM 255 CG ASP X 17 -2.027 3.972 -5.764 1.00 0.00 C ATOM 256 OD1 ASP X 17 -3.007 4.571 -6.176 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.069 2.867 -5.248 1.00 0.00 O ATOM 0 H ASP X 17 1.900 3.875 -5.203 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.216 2.853 -7.011 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.293 4.937 -4.920 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.762 5.561 -6.489 1.00 0.00 H new ATOM 262 N LEU X 18 2.382 4.519 -7.567 1.00 0.00 N ATOM 263 CA LEU X 18 3.190 5.206 -8.567 1.00 0.00 C ATOM 264 C LEU X 18 3.856 4.218 -9.528 1.00 0.00 C ATOM 265 O LEU X 18 3.896 4.461 -10.734 1.00 0.00 O ATOM 266 CB LEU X 18 4.263 6.066 -7.886 1.00 0.00 C ATOM 267 CG LEU X 18 3.903 6.283 -6.414 1.00 0.00 C ATOM 268 CD1 LEU X 18 4.957 7.175 -5.760 1.00 0.00 C ATOM 269 CD2 LEU X 18 2.533 6.958 -6.318 1.00 0.00 C ATOM 0 H LEU X 18 2.912 4.121 -6.792 1.00 0.00 H new ATOM 0 HA LEU X 18 2.523 5.846 -9.144 1.00 0.00 H new ATOM 0 HB2 LEU X 18 5.235 5.578 -7.963 1.00 0.00 H new ATOM 0 HB3 LEU X 18 4.347 7.027 -8.394 1.00 0.00 H new ATOM 0 HG LEU X 18 3.871 5.322 -5.901 1.00 0.00 H new ATOM 0 HD11 LEU X 18 4.702 7.331 -4.712 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.933 6.695 -5.829 1.00 0.00 H new ATOM 0 HD13 LEU X 18 4.989 8.137 -6.272 1.00 0.00 H new ATOM 0 HD21 LEU X 18 2.276 7.113 -5.270 1.00 0.00 H new ATOM 0 HD22 LEU X 18 2.565 7.920 -6.830 1.00 0.00 H new ATOM 0 HD23 LEU X 18 1.781 6.323 -6.786 1.00 0.00 H new ATOM 281 N PRO X 19 4.382 3.120 -9.035 1.00 0.00 N ATOM 282 CA PRO X 19 5.054 2.110 -9.895 1.00 0.00 C ATOM 283 C PRO X 19 4.062 1.144 -10.539 1.00 0.00 C ATOM 284 O PRO X 19 4.434 0.333 -11.388 1.00 0.00 O ATOM 285 CB PRO X 19 5.980 1.380 -8.924 1.00 0.00 C ATOM 286 CG PRO X 19 5.330 1.494 -7.582 1.00 0.00 C ATOM 287 CD PRO X 19 4.400 2.714 -7.619 1.00 0.00 C ATOM 0 HA PRO X 19 5.579 2.567 -10.734 1.00 0.00 H new ATOM 0 HB2 PRO X 19 6.104 0.336 -9.211 1.00 0.00 H new ATOM 0 HB3 PRO X 19 6.973 1.829 -8.917 1.00 0.00 H new ATOM 0 HG2 PRO X 19 4.767 0.590 -7.351 1.00 0.00 H new ATOM 0 HG3 PRO X 19 6.082 1.609 -6.801 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.400 2.462 -7.265 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.771 3.516 -6.981 1.00 0.00 H new ATOM 295 N VAL X 20 2.800 1.239 -10.132 1.00 0.00 N ATOM 296 CA VAL X 20 1.763 0.372 -10.676 1.00 0.00 C ATOM 297 C VAL X 20 0.888 1.140 -11.662 1.00 0.00 C ATOM 298 O VAL X 20 -0.293 0.837 -11.832 1.00 0.00 O ATOM 299 CB VAL X 20 0.900 -0.178 -9.539 1.00 0.00 C ATOM 300 CG1 VAL X 20 1.623 -1.347 -8.868 1.00 0.00 C ATOM 301 CG2 VAL X 20 0.656 0.927 -8.509 1.00 0.00 C ATOM 0 H VAL X 20 2.473 1.904 -9.431 1.00 0.00 H new ATOM 0 HA VAL X 20 2.240 -0.455 -11.202 1.00 0.00 H new ATOM 0 HB VAL X 20 -0.053 -0.523 -9.939 1.00 0.00 H new ATOM 0 HG11 VAL X 20 1.008 -1.739 -8.058 1.00 0.00 H new ATOM 0 HG12 VAL X 20 1.801 -2.134 -9.601 1.00 0.00 H new ATOM 0 HG13 VAL X 20 2.576 -1.003 -8.466 1.00 0.00 H new ATOM 0 HG21 VAL X 20 0.041 0.538 -7.697 1.00 0.00 H new ATOM 0 HG22 VAL X 20 1.611 1.269 -8.109 1.00 0.00 H new ATOM 0 HG23 VAL X 20 0.142 1.762 -8.986 1.00 0.00 H new ATOM 311 N LYS X 21 1.478 2.138 -12.312 1.00 0.00 N ATOM 312 CA LYS X 21 0.745 2.945 -13.281 1.00 0.00 C ATOM 313 C LYS X 21 1.709 3.643 -14.235 1.00 0.00 C ATOM 314 O LYS X 21 1.398 3.847 -15.408 1.00 0.00 O ATOM 315 CB LYS X 21 -0.102 3.991 -12.554 1.00 0.00 C ATOM 316 CG LYS X 21 -1.426 4.181 -13.296 1.00 0.00 C ATOM 317 CD LYS X 21 -2.215 5.322 -12.651 1.00 0.00 C ATOM 318 CE LYS X 21 -3.682 5.233 -13.074 1.00 0.00 C ATOM 319 NZ LYS X 21 -4.362 4.164 -12.289 1.00 0.00 N ATOM 0 H LYS X 21 2.454 2.406 -12.187 1.00 0.00 H new ATOM 0 HA LYS X 21 0.095 2.286 -13.857 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -0.290 3.673 -11.528 1.00 0.00 H new ATOM 0 HB3 LYS X 21 0.436 4.937 -12.501 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -1.237 4.404 -14.346 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -2.008 3.260 -13.265 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -2.135 5.265 -11.565 1.00 0.00 H new ATOM 0 HD3 LYS X 21 -1.797 6.283 -12.952 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -4.177 6.190 -12.910 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -3.752 5.016 -14.140 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 -5.023 3.648 -12.905 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -3.652 3.504 -11.913 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -4.887 4.593 -11.500 1.00 0.00 H new ATOM 333 N ARG X 22 2.881 4.007 -13.723 1.00 0.00 N ATOM 334 CA ARG X 22 3.883 4.682 -14.540 1.00 0.00 C ATOM 335 C ARG X 22 4.438 3.735 -15.599 1.00 0.00 C ATOM 336 O ARG X 22 5.100 2.748 -15.277 1.00 0.00 O ATOM 337 CB ARG X 22 5.024 5.187 -13.656 1.00 0.00 C ATOM 338 CG ARG X 22 5.861 6.205 -14.432 1.00 0.00 C ATOM 339 CD ARG X 22 5.377 7.619 -14.105 1.00 0.00 C ATOM 340 NE ARG X 22 5.932 8.060 -12.831 1.00 0.00 N ATOM 341 CZ ARG X 22 5.741 9.300 -12.390 1.00 0.00 C ATOM 342 NH1 ARG X 22 6.248 9.671 -11.247 1.00 0.00 N ATOM 343 NH2 ARG X 22 5.048 10.145 -13.102 1.00 0.00 N ATOM 0 H ARG X 22 3.158 3.848 -12.755 1.00 0.00 H new ATOM 0 HA ARG X 22 3.408 5.527 -15.038 1.00 0.00 H new ATOM 0 HB2 ARG X 22 4.622 5.645 -12.752 1.00 0.00 H new ATOM 0 HB3 ARG X 22 5.649 4.352 -13.340 1.00 0.00 H new ATOM 0 HG2 ARG X 22 6.914 6.100 -14.171 1.00 0.00 H new ATOM 0 HG3 ARG X 22 5.778 6.019 -15.503 1.00 0.00 H new ATOM 0 HD2 ARG X 22 5.676 8.306 -14.897 1.00 0.00 H new ATOM 0 HD3 ARG X 22 4.288 7.637 -14.061 1.00 0.00 H new ATOM 0 HE ARG X 22 6.476 7.406 -12.268 1.00 0.00 H new ATOM 0 HH11 ARG X 22 6.791 9.010 -10.691 1.00 0.00 H new ATOM 0 HH12 ARG X 22 6.102 10.622 -10.909 1.00 0.00 H new ATOM 0 HH21 ARG X 22 4.653 9.855 -13.996 1.00 0.00 H new ATOM 0 HH22 ARG X 22 4.901 11.096 -12.764 1.00 0.00 H new ATOM 357 N ARG X 23 4.166 4.043 -16.862 1.00 0.00 N ATOM 358 CA ARG X 23 4.644 3.212 -17.961 1.00 0.00 C ATOM 359 C ARG X 23 5.909 3.806 -18.571 1.00 0.00 C ATOM 360 O ARG X 23 7.005 3.273 -18.396 1.00 0.00 O ATOM 361 CB ARG X 23 3.562 3.096 -19.037 1.00 0.00 C ATOM 362 CG ARG X 23 3.033 1.660 -19.077 1.00 0.00 C ATOM 363 CD ARG X 23 2.424 1.303 -17.721 1.00 0.00 C ATOM 364 NE ARG X 23 1.076 0.776 -17.896 1.00 0.00 N ATOM 365 CZ ARG X 23 0.414 0.231 -16.881 1.00 0.00 C ATOM 366 NH1 ARG X 23 -0.792 -0.233 -17.063 1.00 0.00 N ATOM 367 NH2 ARG X 23 0.969 0.159 -15.702 1.00 0.00 N ATOM 0 H ARG X 23 3.621 4.856 -17.149 1.00 0.00 H new ATOM 0 HA ARG X 23 4.874 2.221 -17.569 1.00 0.00 H new ATOM 0 HB2 ARG X 23 2.748 3.789 -18.825 1.00 0.00 H new ATOM 0 HB3 ARG X 23 3.970 3.372 -20.009 1.00 0.00 H new ATOM 0 HG2 ARG X 23 2.284 1.559 -19.862 1.00 0.00 H new ATOM 0 HG3 ARG X 23 3.842 0.970 -19.317 1.00 0.00 H new ATOM 0 HD2 ARG X 23 3.048 0.565 -17.217 1.00 0.00 H new ATOM 0 HD3 ARG X 23 2.397 2.186 -17.083 1.00 0.00 H new ATOM 0 HE ARG X 23 0.633 0.827 -18.814 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -1.226 -0.177 -17.984 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -1.300 -0.651 -16.284 1.00 0.00 H new ATOM 0 HH21 ARG X 23 1.912 0.521 -15.559 1.00 0.00 H new ATOM 0 HH22 ARG X 23 0.460 -0.260 -14.923 1.00 0.00 H new ATOM 381 N ALA X 24 5.750 4.914 -19.288 1.00 0.00 N ATOM 382 CA ALA X 24 6.888 5.572 -19.920 1.00 0.00 C ATOM 383 C ALA X 24 6.592 7.051 -20.150 1.00 0.00 C ATOM 384 O ALA X 24 7.445 7.798 -20.628 1.00 0.00 O ATOM 385 CB ALA X 24 7.204 4.900 -21.257 1.00 0.00 C ATOM 0 H ALA X 24 4.852 5.372 -19.445 1.00 0.00 H new ATOM 0 HA ALA X 24 7.748 5.484 -19.257 1.00 0.00 H new ATOM 0 HB1 ALA X 24 8.055 5.398 -21.722 1.00 0.00 H new ATOM 0 HB2 ALA X 24 7.445 3.850 -21.089 1.00 0.00 H new ATOM 0 HB3 ALA X 24 6.338 4.972 -21.914 1.00 0.00 H new TER 391 ALA X 24